Structure database (LMSD)

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LM IDLMSP00000023
Common NameSulfobacin SL8
Systematic Name(2S,4E)-3-Hydroxy-2-[(2-hydroxy-13-methyltetradecanoyl)amino]-15-methyl-4-
hexadecene-1-sulfonic acid
SynonymsSulfobacin SL8
Exact Mass
589.4376 (neutral)    Calculate m/z:
FormulaC32H63NO6S
CategorySphingolipids [SP]
Main ClassOther Sphingolipids [SP00]
Sub Class-
PubChem CID-
InChIKeyBRYXKLWSZGZYHO-OTHBYRDCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H63NO6S/c1-27(2)22-18-14-10-6-5-7-12-16-20-24-30(34)29(26-40(37,38)3
9)33-32(36)31(35)25-21-17-13-9-8-11-15-19-23-28(3)4/h20,24,27-31,34-35H,5-19,21-
23,25-26H2,1-4H3,(H,33,36)(H,37,38,39)/b24-20+/t29-,30-,31?/m1/s1
SMILESC([C@@]([H])(NC(=O)C(O)CCCCCCCCCCC(C)C)[C@]([H])(O)/C=C/CCCCCCCCCC(C)C)S(=O)(=O)
O
StatusActive
ReferencesSulfonolipids as novel metabolite markers of Alistipes and Odoribacter affected by high-fat diets. Alesia Walker, Barbara Pfitzner, Mourad Harir, Monika Schaubeck, Jelena Calasan, Silke S. Heinzmann, Dmitrij Turaev, Thomas Rattei, David Endesfelder, Wolfgang zu Castell, Dirk Haller, Michael Schmid, Anton Hartmann & Philippe Schmitt-Kopplin. Scientific Reports. Volume 7, Article number: 11047 (2017).
https://www.nature.com/articles/s41598-017-10369-z
Calculated physicochemical properties (?):
 Heavy Atoms40Rings0Aromatic Rings0Rotatable Bonds27
 van der Waals
Molecular Volume
639.13Topological Polar
Surface Area
123.93Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP9.76Molar
Refractivity
168.83